4-{1-[2-(2,4-dimethoxy-3-methylphenyl)-1H-imidazol-1-yl]ethyl}phenol

• ChemBase编号: 640528
• 分子式: C20H22N2O3
• 平均质量: 338.40028
• 单一同位素质量: 338.16304257
• SMILES: c1(n(C(c2ccc(cc2)O)C)ccn1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(C)c(OC)ccc1c1nccn1C(c1ccc(cc1)O)C
• InChI: InChI=1S/C20H22N2O3/c1-13-18(24-3)10-9-17(19(13)25-4)20-21-11-12-22(20)14(2)15-5-7-16(23)8-6-15/h5-12,14,23H,1-4H3
• InChIKey: PFOUUFSGGWCQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(2,4-dimethoxy-3-methylphenyl)-1H-imidazol-1-yl]ethyl}phenol
• IUPAC传统名: 4-{1-[2-(2,4-dimethoxy-3-methylphenyl)imidazol-1-yl]ethyl}phenol
• 别名: 4-{1-[2-(2,4-dimethoxy-3-methylphenyl)-1H-imidazol-1-yl]ethyl}phenol

理论计算性质

JChem

• Acid pKa: 10.227166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.707865
• LogD (pH = 7.4): 4.127304
• Log P: 4.138784
• 摩尔折射率: 107.991 cm^3
• 极化性: 38.011337 Å^3
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -3.75
• 极化表面积: 56.51 Å^2
• 可自由旋转的化学键: 5